18-Mar-2024, 16:29:25
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Traditional ML algorithm Performance
Dataset Size = 800
c term coefficient = 0.026710099700639135
bv term coefficient = 4.2833944272351445
ang term coefficient = 0.09542895035152509
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Training set
Set size = 480
R2 = 0.937
MAE = 0.124
RMSE = 0.155
Mean Bias Error = -0.000
Mean Absolute Percentage Error = 0.044
Error Standard Deviation = 0.155
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Validation set
Set size = 160
R2 = 0.902
MAE = 0.140
RMSE = 0.184
Mean Bias Error = -0.027
Mean Absolute Percentage Error = 0.046
Error Standard Deviation = 0.182
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Test set
Set size = 160
R2 = 0.930
MAE = 0.131
RMSE = 0.180
Mean Bias Error = -0.010
Mean Absolute Percentage Error = 0.047
Error Standard Deviation = 0.180
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OUTLIERS (TEST SET)
01) 23.vasp    Error: -0.581 eV    (index=44)
02) 46.vasp    Error: -0.684 eV    (index=86)
03) 625.vasp    Error: -0.810 eV    (index=123)
